2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetic acid

C29H27F2NO9 — CID 58722135

IUPAC2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetic acid
SMILESO=C(O)CN1CCOCCOCCOCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc21
InChIInChI=1S/C29H27F2NO9/c30-20-12-18-25(14-23(20)33)41-26-15-24(34)21(31)13-19(26)29(18)17-1-2-22-27(11-17)40-10-9-39-8-7-38-6-5-37-4-3-32(22)16-28(35)36/h1-2,11-15,33H,3-10,16H2,(H,35,36)
InChIKeyYUYQJHWBLAFEMN-UHFFFAOYSA-N
MW571.53 g/mol
LogP3.88
Rot. Bonds3

About 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetic acid

2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetic acid (PubChem CID 58722135) has the molecular formula C29H27F2NO9 and a molecular weight of 571.53 g/mol. Its IUPAC name is 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetic acid.

Molecular Properties

Compound Name2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetic acid
PubChem CID58722135
Molecular FormulaC29H27F2NO9
Molecular Weight571.53 g/mol
Exact Mass571.17
IUPAC Name2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetic acid
SMILESO=C(O)CN1CCOCCOCCOCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc21
InChIInChI=1S/C29H27F2NO9/c30-20-12-18-25(14-23(20)33)41-26-15-24(34)21(31)13-19(26)29(18)17-1-2-22-27(11-17)40-10-9-39-8-7-38-6-5-37-4-3-32(22)16-28(35)36/h1-2,11-15,33H,3-10,16H2,(H,35,36)
InChIKeyYUYQJHWBLAFEMN-UHFFFAOYSA-N
XLogP3.88
TPSA127.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.53
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetic acid?
The IUPAC name of 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetic acid (CID 58722135) is 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetic acid.
What is the SMILES notation for 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetic acid?
The canonical SMILES for 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetic acid is O=C(O)CN1CCOCCOCCOCCOc2cc(-c3c4cc(F)c(=O)cc-4oc4cc(O)c(F)cc34)ccc21.
What is the InChIKey of 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetic acid?
The InChIKey is YUYQJHWBLAFEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2NO9/c30-20-12-18-25(14-23(20)33)41-26-15-24(34)21(31)13-19(26)29(18)17-1-2-22-27(11-17)40-10-9-39-8-7-38-6-5-37-4-3-32(22)16-28(35)36/h1-2,11-15,33H,3-10,16H2,(H,35,36).
What are the key properties of 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetic acid?
2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetic acid has a molecular weight of 571.53 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[18-(2,7-difluoro-3-hydroxy-6-oxoxanthen-9-yl)-2,5,8,11-tetraoxa-14-azabicyclo[13.4.0]nonadeca-1(15),16,18-trien-14-yl]acetic acid is sourced from PubChem (CID 58722135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).